Mrv0541 10041311432D          

 49 49  0  0  1  0            999 V2000
   11.0556   -6.7715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2013   -5.5386    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.2020   -6.3638    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.4808   -6.7763    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.4882   -5.1236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7678   -6.3614    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.7761   -5.5338    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.9150   -6.7788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0630   -5.1188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0574   -4.2591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9162   -5.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6316   -5.5380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3451   -5.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3462   -4.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6322   -3.8856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0597   -5.5362    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7740   -5.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7736   -4.2984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0611   -3.8874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6333   -3.0606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3483   -2.6490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0616   -3.0633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7772   -2.6526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4906   -3.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2061   -2.6564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9195   -3.0707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6351   -2.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3485   -3.0744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0640   -2.6637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7774   -3.0780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4929   -2.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2063   -3.0817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9218   -2.6711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4810   -5.5485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2027   -5.1487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9098   -5.5738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6314   -5.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3385   -5.5992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0601   -5.1994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7672   -5.6246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4889   -5.2248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1959   -5.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9176   -5.2501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6246   -5.6752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3463   -5.2755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0533   -5.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7750   -5.3009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4820   -5.7260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4777   -7.6013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  5  2  1  0  0  0  0
  4  3  1  0  0  0  0
  3  8  1  6  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  7  6  1  0  0  0  0
  6  1  1  1  0  0  0
  7  9  1  1  0  0  0
 10  9  1  0  0  0  0
  2 11  1  1  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 13  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 19 14  1  0  0  0  0
 20 15  2  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
 33 32  1  0  0  0  0
 34 17  1  0  0  0  0
 35 34  1  0  0  0  0
 36 35  1  0  0  0  0
 37 36  1  0  0  0  0
 38 37  1  0  0  0  0
 39 38  1  0  0  0  0
 40 39  1  0  0  0  0
 41 40  1  0  0  0  0
 42 41  1  0  0  0  0
 43 42  1  0  0  0  0
 44 43  1  0  0  0  0
 45 44  1  0  0  0  0
 46 45  1  0  0  0  0
 47 46  1  0  0  0  0
 48 47  1  0  0  0  0
  4 49  1  1  0  0  0
M  END
> <DATABASE_ID>
BMDB0010708

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCCCCCCCCCCCCCC(=O)NC(CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C(O)\C=C/CCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C40H77NO8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(43)33(32-48-40-39(47)38(46)37(45)35(31-42)49-40)41-36(44)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h27,29,33-35,37-40,42-43,45-47H,3-26,28,30-32H2,1-2H3,(H,41,44)/b29-27-/t33?,34?,35-,37+,38+,39-,40-/m1/s1

> <INCHI_KEY>
VJLLLMIZEJJZTE-DQVPDRNHSA-N

> <FORMULA>
C40H77NO8

> <MOLECULAR_WEIGHT>
700.0413

> <EXACT_MASS>
699.564918445

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
87.97308697240494

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(4Z)-3-hydroxy-1-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octadec-4-en-2-yl]hexadecanamide

> <ALOGPS_LOGP>
7.70

> <JCHEM_LOGP>
9.094519498

> <ALOGPS_LOGS>
-5.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.015713374330051

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.181223595454894

> <JCHEM_PKA_STRONGEST_BASIC>
0.019398339135440534

> <JCHEM_POLAR_SURFACE_AREA>
148.70999999999998

> <JCHEM_REFRACTIVITY>
198.18900000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
33

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.27e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(4Z)-3-hydroxy-1-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octadec-4-en-2-yl]hexadecanamide

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0010708

> <GENERIC_NAME>
Galactosylceramide (d18:1/16:0)

$$$$